1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.241688905 Ry :2S 001: 2S -59.165069302 Ry :2PP001: 2P* -50.867383898 Ry :2P 001: 2P -49.949952153 Ry :3S 001: 3S -5.833688655 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 584.877 0.000 0.000 -584.877 :1S 002: 1S -860.074060065 Ry :2S 002: 2S -108.206281763 Ry :2PP002: 2P* -96.562861516 Ry :2P 002: 2P -93.875573891 Ry :3S 002: 3S -12.963108590 Ry :3PP002: 3P* -9.052065307 Ry :3P 002: 3P -8.683013692 Ry 3.ATOM O 1 CORE STATES :1S 003: 1S -36.545821185 Ry 4.ATOM La 14 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO004: 4.ATOM 763.295 0.000 0.000 -763.295 :1S 004: 1S -2844.676137501 Ry :2S 004: 2S -451.660303540 Ry :2PP004: 2P* -425.874612322 Ry :2P 004: 2P -395.509259260 Ry :3S 004: 3S -95.665096562 Ry :3PP004: 3P* -84.799140088 Ry :3P 004: 3P -78.880651217 Ry :3DD004: 3D* -59.858822280 Ry :3D 004: 3D -58.592662477 Ry :4S 004: 4S -18.370954183 Ry :4PP004: 4P* -14.374144221 Ry :4P 004: 4P -13.116380838 Ry :4DD004: 4D* -6.567961309 Ry :4D 004: 4D -6.349845953 Ry